PotentialMeasure

The PotentialMeasure step calculates and records the potential energy, forces, and torques for specified particles, broken down by interaction type.

Output format:

# id            InteractorAEnergy InteractorAForceX InteractorAForceY InteractorAForceZ InteractorAForceMod InteractorATorqueX InteractorATorqueY InteractorATorqueZ InteractorATorqueMod InteractorBEnergy ...
# Step 1
1               energy_A_1        forceX_A_1        forceY_A_1        forceZ_A_1        forceMod_A_1        torqueX_A_1        torqueY_A_1        torqueZ_A_1        torqueMod_A_1        energy_B_1        ...
2               energy_A_2        forceX_A_2        forceY_A_2        forceZ_A_2        forceMod_A_2        torqueX_A_2        torqueY_A_2        torqueZ_A_2        torqueMod_A_2        energy_B_2        ...
...
# Step 2
1               energy_A_1        forceX_A_1        forceY_A_1        forceZ_A_1        forceMod_A_1        torqueX_A_1        torqueY_A_1        torqueZ_A_1        torqueMod_A_1        energy_B_1        ...
2               energy_A_2        forceX_A_2        forceY_A_2        forceZ_A_2        forceMod_A_2        torqueX_A_2        torqueY_A_2        torqueZ_A_2        torqueMod_A_2        energy_B_2        ...
...

---

• type: ParticlesListMeasure, PotentialMeasure

• parameters:

  • outputFilePath: string: Path to the output file

• data:

  • id: int: ID of the particle to measure

Example:

"potentialMeasure":{
  "type":["ParticlesListMeasure","PotentialMeasure"],
  "parameters":{
    "intervalStep": 10000,
    "outputFilePath": "potential_measure.dat"
  },
  "labels":["id"],
  "data":[
    [1],
    [2],
    [3],
    [4],
    [5]
  ]
}

Note

The output file will contain detailed energy, force, and torque information for each specified particle, broken down by interaction type.

Tip

This measure provides in-depth information about the energetics and forces acting on specific particles of interest in the system.